[gmx-users] FW: Re: Re: liquid-solid/liquid-air interface simulations

[pbuscemi]

Dear gmx users,

I ran across this 2016 response  mentioning titania.
 
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2016-May/105969
.html

I am familiar with Gromacs using it to model protein adsorption onto
polymers.   Now I need to look at a film drying on TiO2.

What I have done to date for the air liquid is to create a  tall box and use
editconf to layer ,say  an acrylate in alcohol , in the bottom region near a
polymer surface and N2 ( as air )  in the top of the box.  Results "look "
reasonable in that the organic generally adsorbs and  the alcohol and N2
mix.  But this does not approach evaporation,  ( alcohol dissipates,  N2
hangs around )  Do I need to make a very larger box ??

For polymer surfaces I modify the n2t file to add any atom types not
included in oplsaa or 45a7  ff and then follow with x2top .  But I've not
gotten very far with this method with oxides.  This is where I could use a
few pointers.

Any hints some bullet points on creating an oxide surface  and perhaps
faults to avoid in mimicking an air liquid interface would be appreciated,

Regards,
Paul

Paul Buscemi, Ph.D.
UMN BICB